N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide

C27H32ClN5O3 — CID 3676682

IUPACN-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide
SMILESCCCCC#Cc1cncc(C(=O)NC2(C(=O)NCCNC(=O)c3ccc(Cl)cc3)CCNCC2)c1
InChIInChI=1S/C27H32ClN5O3/c1-2-3-4-5-6-20-17-22(19-30-18-20)25(35)33-27(11-13-29-14-12-27)26(36)32-16-15-31-24(34)21-7-9-23(28)10-8-21/h7-10,17-19,29H,2-4,11-16H2,1H3,(H,31,34)(H,32,36)(H,33,35)
InChIKeyHQZCHSHXAODJIY-UHFFFAOYSA-N
MW510.04 g/mol
LogP2.67
Rot. Bonds9

About N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide

N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide (PubChem CID 3676682) has the molecular formula C27H32ClN5O3 and a molecular weight of 510.04 g/mol. Its IUPAC name is N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide
PubChem CID3676682
Molecular FormulaC27H32ClN5O3
Molecular Weight510.04 g/mol
Exact Mass509.22
IUPAC NameN-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide
SMILESCCCCC#Cc1cncc(C(=O)NC2(C(=O)NCCNC(=O)c3ccc(Cl)cc3)CCNCC2)c1
InChIInChI=1S/C27H32ClN5O3/c1-2-3-4-5-6-20-17-22(19-30-18-20)25(35)33-27(11-13-29-14-12-27)26(36)32-16-15-31-24(34)21-7-9-23(28)10-8-21/h7-10,17-19,29H,2-4,11-16H2,1H3,(H,31,34)(H,32,36)(H,33,35)
InChIKeyHQZCHSHXAODJIY-UHFFFAOYSA-N
XLogP2.67
TPSA112.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.04
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide with MolForge

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Related Compounds

methyl 2-[[4-[(5-hex-1-ynylpyridine-3-carbonyl)amino]piperidine-4-carbonyl]amino]-3-hydroxypropanoate
CID 3794121
2-chloro-N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-6-methoxypyridine-4-carboxamide
CID 74224446
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(4,5-dimethylfuran-2-carbonyl)amino]piperidine-4-carboxamide
CID 3574681
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[(5-chlorothiophene-2-carbonyl)amino]piperidine-4-carboxamide
CID 3312919
5-hex-1-ynyl-N-prop-2-ynylpyridine-3-carboxamide
CID 3852765
methyl 6-[(5-hex-1-ynylpyridine-3-carbonyl)amino]hexanoate
CID 3710858
5-(4-hydroxybut-1-ynyl)-N-propylpyridine-3-carboxamide
CID 54974842
N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-5-hex-1-ynylpyridine-3-carboxamide
CID 74227684
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[(E)-2-phenylethenyl]sulfanylacetyl]amino]piperidine-4-carboxamide
CID 74226084
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidine-4-carboxamide
CID 74229224
5-N-[2-(4-chlorophenyl)ethyl]-3-N-pentylpyridine-3,5-dicarboxamide
CID 109106595
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]piperidine-4-carboxamide
CID 3865572

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide (CID 3676682) is N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide is CCCCC#Cc1cncc(C(=O)NC2(C(=O)NCCNC(=O)c3ccc(Cl)cc3)CCNCC2)c1.
What is the InChIKey of N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide?
The InChIKey is HQZCHSHXAODJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3/c1-2-3-4-5-6-20-17-22(19-30-18-20)25(35)33-27(11-13-29-14-12-27)26(36)32-16-15-31-24(34)21-7-9-23(28)10-8-21/h7-10,17-19,29H,2-4,11-16H2,1H3,(H,31,34)(H,32,36)(H,33,35).
What are the key properties of N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide?
N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide has a molecular weight of 510.04 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-chlorobenzoyl)amino]ethylcarbamoyl]piperidin-4-yl]-5-hex-1-ynylpyridine-3-carboxamide is sourced from PubChem (CID 3676682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).